Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL3927340
Molecular formulaC65H95N19O16S2
IUPAC name(2S)-2-[[4-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]benzoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1462.71
Hydrogen bond acceptor20
Hydrogen bond donor18
XlogP-1.7
SynonymsSCHEMBL14959360
Inchi KeyILNVFVJCDMGLOD-OCEYFDEZSA-N
Inchi IDInChI=1S/C65H95N19O16S2/c1-34(2)22-46(62(97)78-44(56(67)91)20-21-101-9)80-63(98)48(24-41-26-68-32-72-41)76-53(89)28-71-65(100)55(35(3)4)83-57(92)36(5)74-61(96)47(23-39-25-69-43-13-11-10-12-42(39)43)81-60(95)45(18-19-51(66)87)79-58(93)38-14-16-40(17-15-38)75-52(88)27-70-59(94)50(31-102-33-73-37(6)86)82-64(99)49(30-85)77-54(90)29-84(7)8/h10-17,25-26,32,34-36,44-50,55,69,85H,18-24,27-31,33H2,1-9H3,(H2,66,87)(H2,67,91)(H,68,72)(H,70,94)(H,71,100)(H,73,86)(H,74,96)(H,75,88)(H,76,89)(H,77,90)(H,78,97)(H,79,93)(H,80,98)(H,81,95)(H,82,99)(H,83,92)/t36-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
PubChem CID89574666
ChEMBLCHEMBL3927340
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
539429Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218